- InChI
- InChI=1S/C17H22N2O4/c1-11(2)13-9-8-12(3)10-16(13)23-17(20)18-14-6-4-5-7-15(14)19(21)22/h4-7,12-13,16H,1,8-10H2,2-3H3,(H,18,20)
- InChI Key
- MMHUSMJEBKAWJI-UHFFFAOYSA-N
- Formula
- C17H22N2O4
- SMILES
-
C=C(C)C1CCC(C)CC1OC(=O)Nc1cccc
c1[N+](=O)[O-] - Molecular Weight1
- 318.37
- CAS
- 98074-68-1
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7501 | Relay (1.0) Calculated Property | |
| ΔfG° | 174.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -360.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.524 | Crippen Calculated Property | |
| McVol | 246.310 | ml/mol | McGowan Calculated Property |
| Pc | 1928.74 | kPa | Joback Calculated Property |
| Tboil | 645.84 | K | Relay (1.0) Calculated Property |
| Tc | 937.70 | K | Relay (1.0) Calculated Property |
| Tfus | 339.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.833 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [803.25; 868.70] | J/mol×K | [905.09; 1151.40] | 
|
| Cp,gas | 803.25 | J/mol×K | 905.09 | Joback Calculated Property |
| Cp,gas | 818.08 | J/mol×K | 946.14 | Joback Calculated Property |
| Cp,gas | 831.27 | J/mol×K | 987.19 | Joback Calculated Property |
| Cp,gas | 842.88 | J/mol×K | 1028.25 | Joback Calculated Property |
| Cp,gas | 852.94 | J/mol×K | 1069.30 | Joback Calculated Property |
| Cp,gas | 861.53 | J/mol×K | 1110.35 | Joback Calculated Property |
| Cp,gas | 868.70 | J/mol×K | 1151.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to O-nitro carbanilic acid, isopulegol ester.
Sources
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